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Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Abstract:

Density functional theory can be used to interpret and predict spectroscopic properties of solid-state materials. The relevant computational solutions are usually available in disparate DFT codes, so that it is difficult to use a consistent approach for analyzing various spectroscopic features of a given material. We review the latest developments that are aimed to provide a collection of analytical tools within one DFT package, CASTEP. The applications covered include core-level EELS, solid-...

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Authors


Pickard, CJ More by this author
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Journal:
Journal of Molecular Structure: THEOCHEM
Volume:
954
Issue:
1-3
Pages:
22-35
Publication date:
2010-08-05
DOI:
ISSN:
0166-1280
URN:
uuid:6fd0f3bb-5766-459f-9539-280e58be3818
Source identifiers:
178966
Local pid:
pubs:178966

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